[4-[1-[4-[4-(4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]propyl]phenyl] acetate

C31H28O7 — CID 58676186

IUPAC[4-[1-[4-[4-(4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]propyl]phenyl] acetate
SMILESCCC(c1ccc(OC(C)=O)cc1)c1ccc(OC(=O)Oc2ccc(Oc3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C31H28O7/c1-4-30(22-5-9-25(10-6-22)35-21(2)32)23-7-11-28(12-8-23)37-31(33)38-29-19-17-27(18-20-29)36-26-15-13-24(34-3)14-16-26/h5-20,30H,4H2,1-3H3
InChIKeyOTJUSUHYBWAYAR-UHFFFAOYSA-N
MW512.56 g/mol
LogP7.53
Rot. Bonds9

About [4-[1-[4-[4-(4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]propyl]phenyl] acetate

[4-[1-[4-[4-(4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]propyl]phenyl] acetate (PubChem CID 58676186) has the molecular formula C31H28O7 and a molecular weight of 512.56 g/mol. Its IUPAC name is [4-[1-[4-[4-(4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]propyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[1-[4-[4-(4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]propyl]phenyl] acetate
PubChem CID58676186
Molecular FormulaC31H28O7
Molecular Weight512.56 g/mol
Exact Mass512.18
IUPAC Name[4-[1-[4-[4-(4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]propyl]phenyl] acetate
SMILESCCC(c1ccc(OC(C)=O)cc1)c1ccc(OC(=O)Oc2ccc(Oc3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C31H28O7/c1-4-30(22-5-9-25(10-6-22)35-21(2)32)23-7-11-28(12-8-23)37-31(33)38-29-19-17-27(18-20-29)36-26-15-13-24(34-3)14-16-26/h5-20,30H,4H2,1-3H3
InChIKeyOTJUSUHYBWAYAR-UHFFFAOYSA-N
XLogP7.53
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[4-[1-(4-methoxyphenyl)-3-methylbutyl]phenyl] acetate
CID 122519114
[4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate
CID 158229898
[4-(4-methoxycarbonyloxyphenoxy)phenyl] methyl carbonate
CID 22123751
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
[4-[1-(4-methoxyphenyl)decyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)docosyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)dodecyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)hexadecyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)-2-methylundecyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)nonadecyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)nonyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)octadecyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)tetradecyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)undecyl]phenyl] acetate
CID 158158710
[4-[(1R)-1-acetyloxypropyl]phenyl] acetate
CID 42612647
diethyl 2-(4-acetyloxyphenyl)propanedioate
CID 134937799
phenoxybenzene;phenyl acetate
CID 159251324
diphenyl carbonate;phenyl acetate
CID 90936233
1-tert-butyl-4-[(1S)-1-(4-methoxyphenyl)propyl]benzene
CID 137362247
(4-methoxyphenyl) hydrogen carbonate
CID 19016633
N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 10774699

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-[4-(4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]propyl]phenyl] acetate?
The IUPAC name of [4-[1-[4-[4-(4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]propyl]phenyl] acetate (CID 58676186) is [4-[1-[4-[4-(4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]propyl]phenyl] acetate.
What is the SMILES notation for [4-[1-[4-[4-(4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]propyl]phenyl] acetate?
The canonical SMILES for [4-[1-[4-[4-(4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]propyl]phenyl] acetate is CCC(c1ccc(OC(C)=O)cc1)c1ccc(OC(=O)Oc2ccc(Oc3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of [4-[1-[4-[4-(4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]propyl]phenyl] acetate?
The InChIKey is OTJUSUHYBWAYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O7/c1-4-30(22-5-9-25(10-6-22)35-21(2)32)23-7-11-28(12-8-23)37-31(33)38-29-19-17-27(18-20-29)36-26-15-13-24(34-3)14-16-26/h5-20,30H,4H2,1-3H3.
What are the key properties of [4-[1-[4-[4-(4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]propyl]phenyl] acetate?
[4-[1-[4-[4-(4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]propyl]phenyl] acetate has a molecular weight of 512.56 g/mol, XLogP of 7.53, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[4-(4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]propyl]phenyl] acetate is sourced from PubChem (CID 58676186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).